MOLECULAR DYNAMICS SIMULATION OF INTERFACIAL DEFECTS WITH MODIFIED POTENTIAL BASED ON THE FIRST-PRINCIPLE

• Published in: Acta mechanica solida Sinica Vol. 23; no. 5; pp. 400 - 406
• Main Authors: Ren, Dongwei, Xu, Jinquan
• Format: Journal Article
• Language: English
• Published: Singapore Elsevier Ltd 01.10.2010; Springer Singapore; School of Naval Architecture and Civil Engineering,Shanghai Jiaotong University,Shanghai 200240,China
• Subjects: al原子; Bonding; Classical Mechanics; defect; Defects; Diffusion; Embedded atom method; Engineering; first-principle; interface; Lattice parameters; Mathematical analysis; Molecular dynamics; Molecular structure; potential; Simulation; Surfaces and Interfaces; Theoretical and Applied Mechanics; Thin Films; 分子动力学模拟; 分子结构; 嵌入原子法; 晶格常数; 模拟方法; 界面结合强度; 界面缺陷; defect; molecular dynamics; interface; potential; first-principle
• ISSN: 0894-9166; 1860-2134
• DOI: 10.1016/S0894-9166(10)60042-0

The interfacial molecular structure of materials with different lattice constants is simulated by using the method of molecular dynamics (MD). Potential of modified analytical embedded atom method (MAEAM) is used for non-interfacial atoms. To simulate the state of interfacial atoms, further modifications are applied to the MAEAM potential based on the first-principle simulation results. It is concluded that a small change of potential may greatly influence the interfacial molecular structure. Void and diffusions can be observed in the simulation results. It is also found that the pre-existed dot defects before bonding can decrease the number of interfacial defects greatly, thereby, can increase the strength of the interface.